N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine

C15H21ClN2O2S — CID 107091719

IUPACN-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(S(=O)(=O)N2CC=C(C)CC2)cc1Cl
InChIInChI=1S/C15H21ClN2O2S/c1-3-17-11-13-4-5-14(10-15(13)16)21(19,20)18-8-6-12(2)7-9-18/h4-6,10,17H,3,7-9,11H2,1-2H3
InChIKeyLSXFRDZEDGZJHH-UHFFFAOYSA-N
MW328.87 g/mol
LogP2.79
Rot. Bonds5

About N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine

N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine (PubChem CID 107091719) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
PubChem CID107091719
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC NameN-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(S(=O)(=O)N2CC=C(C)CC2)cc1Cl
InChIInChI=1S/C15H21ClN2O2S/c1-3-17-11-13-4-5-14(10-15(13)16)21(19,20)18-8-6-12(2)7-9-18/h4-6,10,17H,3,7-9,11H2,1-2H3
InChIKeyLSXFRDZEDGZJHH-UHFFFAOYSA-N
XLogP2.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[4-fluoro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
CID 114414190
3-chloro-4-(ethylaminomethyl)-N-piperidin-1-ylbenzenesulfonamide
CID 106075428
1-[2-chloro-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317216
2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 114408331
[2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 114414420
1-(4-bromophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767029
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990721
1-[2-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 107091277
3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407765
N-[(2-chloro-4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopropanamine
CID 107091138
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767032
N-[(2-chloro-4-piperidin-1-ylsulfonylphenyl)methyl]cyclopropanamine
CID 107091179

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine (CID 107091719) is N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine is CCNCc1ccc(S(=O)(=O)N2CC=C(C)CC2)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine?
The InChIKey is LSXFRDZEDGZJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-3-17-11-13-4-5-14(10-15(13)16)21(19,20)18-8-6-12(2)7-9-18/h4-6,10,17H,3,7-9,11H2,1-2H3.
What are the key properties of N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine?
N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine has a molecular weight of 328.87 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 107091719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).